2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate

C19H20Cl2N2O4 — CID 169232359

IUPAC2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H20Cl2N2O4/c1-11(2)10-27-19(26)16(7-12-3-5-13(24)6-4-12)23-18(25)17-14(20)8-22-9-15(17)21/h3-6,8-9,11,16,24H,7,10H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyWNDYXYZCBBQKLR-INIZCTEOSA-N
MW411.29 g/mol
LogP3.63
Rot. Bonds7

About 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate

2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 169232359) has the molecular formula C19H20Cl2N2O4 and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID169232359
Molecular FormulaC19H20Cl2N2O4
Molecular Weight411.29 g/mol
Exact Mass410.08
IUPAC Name2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H20Cl2N2O4/c1-11(2)10-27-19(26)16(7-12-3-5-13(24)6-4-12)23-18(25)17-14(20)8-22-9-15(17)21/h3-6,8-9,11,16,24H,7,10H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyWNDYXYZCBBQKLR-INIZCTEOSA-N
XLogP3.63
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide
CID 169232213
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 158749788
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 169232359) is 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate is CC(C)COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is WNDYXYZCBBQKLR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4/c1-11(2)10-27-19(26)16(7-12-3-5-13(24)6-4-12)23-18(25)17-14(20)8-22-9-15(17)21/h3-6,8-9,11,16,24H,7,10H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 411.29 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 169232359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).